Showing metabocard for PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) (HMDB0013542)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2010-05-13 16:09:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0013542 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)) is a phosphatidylglycerolphosphate or glycerophospholipid (PGP or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)), in particular, consists of one chain of oleic acid at the C-1 position and one chain of arachidonic acid at the C-2 position. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the arachidonic acid moiety is derived from animal fats and eggs. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant at up to 11% of the total. It is well established that the concentration of Phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGPs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PGP also serves as a precursor for the synthesis of cardiolipin. PGP is synthesized from CDP-diacylglycerol and glycerol-3-phosphate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))
Mrv1652303252017112D
137136 0 0 1 0 999 V2000
21.8836 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2085 -3.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))HMDB0013542
RDKit 3D
PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))
137136 0 0 0 0 0 0 0 0999 V2000
-4.6452 -0.0165 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 0.1828 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 1.5978 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1321 1.6943 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 3.1116 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 3.2841 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.6061 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 3.8163 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 5.2280 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5517 4.9471 -3.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 3.5382 -3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 2.7333 -3.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 3.2150 -3.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 2.6614 -2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3645 4.0976 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6229 3.7275 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0595 6.7720 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6246 5.3585 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4599 2.6741 -4.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 4.2511 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7864 2.8324 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 5.2588 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 5.2517 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4082 5.0680 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 5.9304 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 6.0305 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 1.9089 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 0.4405 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 1.6967 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -0.2234 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -1.7643 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -0.9926 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 0.4944 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7714 3.1176 4.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 3.3499 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 -0.0943 7.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 2.2175 9.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 1.4055 7.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 2.6755 9.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 5.1939 8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 3.9033 6.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 2.3587 6.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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19 20 1 0
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20 22 1 0
22 23 1 0
23 24 1 0
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41 42 1 0
42 43 1 0
43 44 1 0
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47 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
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54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
56 59 1 0
1 60 1 0
1 61 1 0
1 62 1 0
2 63 1 0
2 64 1 0
3 65 1 0
3 66 1 0
4 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
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16 84 1 0
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19 90 1 0
23 91 1 6
24 92 1 0
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31100 1 0
31101 1 0
32102 1 0
32103 1 0
33104 1 0
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34107 1 0
35108 1 0
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37110 1 0
37111 1 0
38112 1 0
38113 1 0
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45128 1 0
49129 1 0
51130 1 0
51131 1 0
52132 1 1
53133 1 0
54134 1 0
54135 1 0
58136 1 0
59137 1 0
M END
3D SDF for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))
Mrv1652303252017112D
137136 0 0 1 0 999 V2000
21.8836 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2085 -3.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5334 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5587 -3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8582 -3.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6817 -4.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2338 -3.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.8441 -2.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6236 -3.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9090 -2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5840 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2592 -2.8102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.9343 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7963 -4.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5721 -2.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8355 -2.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6471 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9976 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7120 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4265 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1410 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8554 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5700 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2844 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9989 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7134 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4279 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1424 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8568 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5714 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2858 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0003 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7148 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4292 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1437 -3.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1437 -2.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3920 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1064 -4.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8210 -4.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5354 -4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2499 -4.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9643 -4.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6789 -4.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3932 -4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1079 -4.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8222 -4.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5369 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2512 -4.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9658 -4.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6802 -4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3948 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1091 -4.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8238 -4.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5381 -4.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2527 -4.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9670 -4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9669 -5.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3122 -3.1381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.0523 -3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6768 -2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9476 -3.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5444 -2.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2697 -2.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9614 -2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2662 -2.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4459 -4.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3910 -4.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0851 -3.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6562 -4.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.3637 -4.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.7998 -1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 -2.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1464 -2.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 -3.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0461 -4.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2529 -4.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7341 -2.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7449 -4.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4094 -2.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.6035 -4.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.2772 -4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8722 -4.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6009 -3.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5422 -3.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6890 -5.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6128 -5.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -5.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1551 -3.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1970 -3.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -5.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 -5.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6956 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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28.5306 -2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.6867 -4.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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36 35 2 0 0 0 0
5 35 1 0 0 0 0
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42 43 2 0 0 0 0
43 44 1 0 0 0 0
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49 50 1 0 0 0 0
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15 58 1 0 0 0 0
1 62 1 0 0 0 0
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9 66 1 0 0 0 0
11 67 1 0 0 0 0
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45120 1 0 0 0 0
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50126 1 0 0 0 0
50127 1 0 0 0 0
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52129 1 0 0 0 0
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54132 1 0 0 0 0
54133 1 0 0 0 0
55134 1 0 0 0 0
55135 1 0 0 0 0
60136 1 0 0 0 0
61137 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013542
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41-42,45H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1
> <INCHI_KEY>
GETRJJUEVXDTQN-XNUJTNQASA-N
> <FORMULA>
C44H78O13P2
> <MOLECULAR_WEIGHT>
877.0298
> <EXACT_MASS>
876.491765606
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
97.68368030440251
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
7.54
> <JCHEM_LOGP>
11.671289194666667
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.040206143698788
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964147385
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.35
> <JCHEM_REFRACTIVITY>
239.3708000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))HMDB0013542
RDKit 3D
PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))
137136 0 0 0 0 0 0 0 0999 V2000
-4.6452 -0.0165 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 0.1828 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 1.5978 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1321 1.6943 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 3.1116 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 3.2841 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.6061 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 3.8163 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 5.2280 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 5.6321 -2.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 4.9471 -3.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 3.5382 -3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 2.7333 -3.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 3.2150 -3.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 2.6614 -2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 3.3831 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 4.8252 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 5.4531 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 5.3564 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 4.0976 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4348 3.4432 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 3.5008 2.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 2.3059 3.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5625 1.2521 2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 0.6721 1.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 -0.0293 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -0.0808 1.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 -0.6921 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 -0.5722 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4402 -1.3146 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 -1.2928 -2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -2.0956 -3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -2.1951 -4.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 -2.8275 -3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -2.9419 -4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 -4.0566 -4.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 -5.3694 -3.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 -5.9314 -3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5932 -7.2799 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 -7.2956 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 -8.7354 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -8.8509 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 -8.4751 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -9.3317 -2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 2.6657 4.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 1.5117 5.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 2.0221 6.9122 P 0 0 0 0 0 5 0 0 0 0 0 0
5.2758 2.8433 7.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 0.6598 7.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 2.9624 7.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 2.3827 8.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 3.2397 8.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0398 4.4991 9.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 3.3818 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 4.1201 7.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 4.3458 6.3974 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.4004 5.3729 6.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 2.8900 6.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 4.8875 5.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 0.9710 3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3983 -0.6580 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 -0.4193 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 -0.4930 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1386 0.0301 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 2.3314 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8501 1.8072 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9416 1.5563 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 0.9384 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 3.5468 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 3.7162 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 3.1319 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 3.7275 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 3.5182 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 3.0908 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 6.0198 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 6.7720 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 5.4904 -4.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 5.3585 -3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 3.0430 -3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 1.6395 -4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 2.6741 -4.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 4.2511 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8274 1.5916 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 2.8324 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 5.2588 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 5.2517 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 6.5685 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 5.0680 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 5.9304 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 6.0305 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 1.9089 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 0.4405 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 1.6967 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -0.2234 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -1.7643 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 -0.9926 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 0.4944 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 -2.3692 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.8440 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -1.7460 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 -0.2494 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -1.7246 -4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 -3.1539 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 -1.2317 -4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 -2.8505 -5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 -2.1700 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 -3.8056 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -2.0185 -4.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 -4.0350 -4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 -6.0230 -4.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -5.3942 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9675 -5.2073 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9214 -5.9269 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 -8.0173 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 -7.6717 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4673 -6.6281 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 -6.9437 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -8.9261 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 -9.4555 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 -9.8544 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -8.1039 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2523 -8.6716 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -7.4191 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -9.6153 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 -8.7487 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 -10.2297 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 3.1176 4.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 3.3499 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 -0.0943 7.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 2.2175 9.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 1.4055 7.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 2.6755 9.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5877 5.1939 8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 3.9033 6.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 2.3587 6.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 3.0032 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 5.3440 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
23 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
56 59 1 0
1 60 1 0
1 61 1 0
1 62 1 0
2 63 1 0
2 64 1 0
3 65 1 0
3 66 1 0
4 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
7 72 1 0
8 73 1 0
8 74 1 0
9 75 1 0
10 76 1 0
11 77 1 0
11 78 1 0
12 79 1 0
13 80 1 0
14 81 1 0
14 82 1 0
15 83 1 0
16 84 1 0
17 85 1 0
17 86 1 0
18 87 1 0
18 88 1 0
19 89 1 0
19 90 1 0
23 91 1 6
24 92 1 0
24 93 1 0
28 94 1 0
28 95 1 0
29 96 1 0
29 97 1 0
30 98 1 0
30 99 1 0
31100 1 0
31101 1 0
32102 1 0
32103 1 0
33104 1 0
33105 1 0
34106 1 0
34107 1 0
35108 1 0
36109 1 0
37110 1 0
37111 1 0
38112 1 0
38113 1 0
39114 1 0
39115 1 0
40116 1 0
40117 1 0
41118 1 0
41119 1 0
42120 1 0
42121 1 0
43122 1 0
43123 1 0
44124 1 0
44125 1 0
44126 1 0
45127 1 0
45128 1 0
49129 1 0
51130 1 0
51131 1 0
52132 1 1
53133 1 0
54134 1 0
54135 1 0
58136 1 0
59137 1 0
M END
PDB for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))HEADER PROTEIN 25-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-20 0 HETATM 1 C UNK 0 40.849 -5.973 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 39.589 -6.701 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 38.329 -5.973 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 42.110 -6.701 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 37.069 -6.701 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 38.606 -8.156 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 43.370 -5.973 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 42.642 -4.713 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 44.097 -7.234 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 44.630 -5.246 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 45.890 -5.973 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 47.151 -5.246 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 48.411 -5.973 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 40.686 -8.212 0.000 0.00 0.00 H+0 HETATM 15 O UNK 0 49.601 -5.177 0.000 0.00 0.00 O+0 HETATM 16 H UNK 0 48.226 -3.967 0.000 0.00 0.00 H+0 HETATM 17 O UNK 0 46.008 -3.967 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 13.062 -5.931 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.396 -6.701 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.729 -5.931 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.063 -6.701 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.397 -5.931 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.731 -6.701 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 21.064 -5.931 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 22.398 -6.701 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.732 -5.931 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 25.065 -5.931 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 26.399 -6.701 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 27.733 -5.931 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.067 -6.701 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 30.400 -5.931 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.734 -6.701 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 33.068 -5.931 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 34.401 -6.701 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.735 -5.931 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 35.735 -4.391 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.932 -8.150 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.265 -8.920 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.599 -8.151 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.933 -8.921 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.266 -8.151 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 18.600 -8.922 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.934 -8.919 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.267 -8.149 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 22.601 -8.919 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 23.935 -8.923 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 25.269 -8.153 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 26.602 -8.924 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.936 -8.918 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.270 -8.148 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 30.604 -8.918 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 31.937 -8.924 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.271 -8.155 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 34.604 -8.925 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 35.938 -8.155 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 37.272 -8.926 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 37.272 -10.466 0.000 0.00 0.00 O+0 HETATM 58 P UNK 0 50.983 -5.858 0.000 0.00 0.00 P+0 HETATM 59 O UNK 0 52.364 -6.538 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 51.663 -4.476 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 50.302 -7.239 0.000 0.00 0.00 O+0 HETATM 62 H UNK 0 40.216 -4.466 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 41.570 -4.487 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 39.128 -4.530 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 37.830 -4.299 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 43.766 -8.874 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 45.530 -7.724 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 46.826 -7.337 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 47.892 -7.489 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 49.212 -7.471 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 46.293 -2.331 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 13.201 -4.101 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 11.473 -4.742 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 11.244 -6.580 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 13.153 -7.950 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 15.405 -8.072 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 14.648 -4.228 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 16.304 -4.125 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 16.324 -8.074 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 18.130 -8.062 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 17.564 -4.126 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 19.124 -4.200 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 19.053 -8.063 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 20.264 -8.056 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 20.404 -4.206 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 21.635 -4.231 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 22.441 -8.049 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 23.489 -7.950 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 23.540 -4.124 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 25.278 -4.140 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 26.136 -8.112 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 27.324 -8.043 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 27.084 -4.297 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 28.322 -4.199 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 28.304 -8.127 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 30.104 -8.091 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 29.625 -4.143 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 31.121 -4.206 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 30.993 -8.020 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 32.110 -8.102 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 32.442 -4.209 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 33.711 -4.265 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 34.117 -8.152 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 35.228 -8.423 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 12.322 -6.624 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 10.345 -7.113 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 10.619 -9.366 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 12.344 -10.509 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 13.738 -10.580 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 13.356 -6.933 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 15.301 -6.769 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 15.014 -10.574 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 16.442 -10.806 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 16.232 -6.798 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 18.142 -6.815 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 18.382 -10.806 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 20.193 -10.704 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 20.559 -6.767 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 21.744 -6.334 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 22.267 -10.638 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 24.235 -10.688 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 24.333 -6.850 0.000 0.00 0.00 H+0 HETATM 123 H UNK 0 25.493 -6.794 0.000 0.00 0.00 H+0 HETATM 124 H UNK 0 26.288 -10.703 0.000 0.00 0.00 H+0 HETATM 125 H UNK 0 28.146 -10.818 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 28.096 -6.953 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 30.115 -6.823 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 30.312 -10.804 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 32.112 -10.741 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 32.539 -6.576 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 33.605 -6.735 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 33.996 -10.596 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 35.232 -10.633 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 35.315 -6.637 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 36.307 -6.795 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 53.257 -4.165 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 51.682 -8.259 0.000 0.00 0.00 H+0 CONECT 1 2 4 62 63 CONECT 2 1 3 6 14 CONECT 3 2 5 64 65 CONECT 4 1 7 CONECT 5 3 35 CONECT 6 2 56 CONECT 7 4 8 9 10 CONECT 8 7 CONECT 9 7 66 CONECT 10 7 11 CONECT 11 10 12 67 68 CONECT 12 11 13 16 17 CONECT 13 12 15 69 70 CONECT 14 2 CONECT 15 13 58 CONECT 16 12 CONECT 17 12 71 CONECT 18 19 72 73 74 CONECT 19 18 20 75 76 CONECT 20 19 21 77 78 CONECT 21 20 22 79 80 CONECT 22 21 23 81 82 CONECT 23 22 24 83 84 CONECT 24 23 25 85 86 CONECT 25 24 26 87 88 CONECT 26 25 27 89 CONECT 27 26 28 90 CONECT 28 27 29 91 92 CONECT 29 28 30 93 94 CONECT 30 29 31 95 96 CONECT 31 30 32 97 98 CONECT 32 31 33 99 100 CONECT 33 32 34 101 102 CONECT 34 33 35 103 104 CONECT 35 34 36 5 CONECT 36 35 CONECT 37 38 105 106 107 CONECT 38 37 39 108 109 CONECT 39 38 40 110 111 CONECT 40 39 41 112 113 CONECT 41 40 42 114 115 CONECT 42 41 43 116 CONECT 43 42 44 117 CONECT 44 43 45 118 119 CONECT 45 44 46 120 CONECT 46 45 47 121 CONECT 47 46 48 122 123 CONECT 48 47 49 124 CONECT 49 48 50 125 CONECT 50 49 51 126 127 CONECT 51 50 52 128 CONECT 52 51 53 129 CONECT 53 52 54 130 131 CONECT 54 53 55 132 133 CONECT 55 54 56 134 135 CONECT 56 55 6 57 CONECT 57 56 CONECT 58 59 60 61 15 CONECT 59 58 CONECT 60 58 136 CONECT 61 58 137 CONECT 62 1 CONECT 63 1 CONECT 64 3 CONECT 65 3 CONECT 66 9 CONECT 67 11 CONECT 68 11 CONECT 69 13 CONECT 70 13 CONECT 71 17 CONECT 72 18 CONECT 73 18 CONECT 74 18 CONECT 75 19 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 21 CONECT 80 21 CONECT 81 22 CONECT 82 22 CONECT 83 23 CONECT 84 23 CONECT 85 24 CONECT 86 24 CONECT 87 25 CONECT 88 25 CONECT 89 26 CONECT 90 27 CONECT 91 28 CONECT 92 28 CONECT 93 29 CONECT 94 29 CONECT 95 30 CONECT 96 30 CONECT 97 31 CONECT 98 31 CONECT 99 32 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 34 CONECT 104 34 CONECT 105 37 CONECT 106 37 CONECT 107 37 CONECT 108 38 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 40 CONECT 113 40 CONECT 114 41 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 52 CONECT 130 53 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 55 CONECT 135 55 CONECT 136 60 CONECT 137 61 MASTER 0 0 0 0 0 0 0 0 137 0 272 0 END 3D PDB for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))COMPND HMDB0013542 HETATM 1 C1 UNL 1 -4.645 -0.016 2.971 1.00 0.00 C HETATM 2 C2 UNL 1 -5.040 0.183 1.507 1.00 0.00 C HETATM 3 C3 UNL 1 -4.632 1.598 1.146 1.00 0.00 C HETATM 4 C4 UNL 1 -3.132 1.694 1.352 1.00 0.00 C HETATM 5 C5 UNL 1 -2.691 3.112 1.008 1.00 0.00 C HETATM 6 C6 UNL 1 -1.248 3.284 1.176 1.00 0.00 C HETATM 7 C7 UNL 1 -0.459 3.606 0.195 1.00 0.00 C HETATM 8 C8 UNL 1 -1.017 3.816 -1.197 1.00 0.00 C HETATM 9 C9 UNL 1 -0.730 5.228 -1.507 1.00 0.00 C HETATM 10 C10 UNL 1 -0.072 5.632 -2.535 1.00 0.00 C HETATM 11 C11 UNL 1 0.552 4.947 -3.641 1.00 0.00 C HETATM 12 C12 UNL 1 0.531 3.538 -3.830 1.00 0.00 C HETATM 13 C13 UNL 1 1.562 2.733 -3.898 1.00 0.00 C HETATM 14 C14 UNL 1 2.946 3.215 -3.787 1.00 0.00 C HETATM 15 C15 UNL 1 3.705 2.661 -2.650 1.00 0.00 C HETATM 16 C16 UNL 1 4.247 3.383 -1.674 1.00 0.00 C HETATM 17 C17 UNL 1 4.141 4.825 -1.629 1.00 0.00 C HETATM 18 C18 UNL 1 3.488 5.453 -0.449 1.00 0.00 C HETATM 19 C19 UNL 1 4.115 5.356 0.861 1.00 0.00 C HETATM 20 C20 UNL 1 4.364 4.098 1.531 1.00 0.00 C HETATM 21 O1 UNL 1 5.435 3.443 1.466 1.00 0.00 O HETATM 22 O2 UNL 1 3.374 3.501 2.350 1.00 0.00 O HETATM 23 C21 UNL 1 3.593 2.306 3.038 1.00 0.00 C HETATM 24 C22 UNL 1 2.563 1.252 2.933 1.00 0.00 C HETATM 25 O3 UNL 1 2.313 0.672 1.688 1.00 0.00 O HETATM 26 C23 UNL 1 3.327 -0.029 1.016 1.00 0.00 C HETATM 27 O4 UNL 1 4.446 -0.081 1.572 1.00 0.00 O HETATM 28 C24 UNL 1 3.074 -0.692 -0.304 1.00 0.00 C HETATM 29 C25 UNL 1 1.610 -0.572 -0.699 1.00 0.00 C HETATM 30 C26 UNL 1 1.440 -1.315 -2.002 1.00 0.00 C HETATM 31 C27 UNL 1 0.014 -1.293 -2.515 1.00 0.00 C HETATM 32 C28 UNL 1 -0.006 -2.096 -3.776 1.00 0.00 C HETATM 33 C29 UNL 1 -1.350 -2.195 -4.443 1.00 0.00 C HETATM 34 C30 UNL 1 -2.391 -2.828 -3.521 1.00 0.00 C HETATM 35 C31 UNL 1 -3.691 -2.942 -4.204 1.00 0.00 C HETATM 36 C32 UNL 1 -4.339 -4.057 -4.397 1.00 0.00 C HETATM 37 C33 UNL 1 -3.885 -5.369 -3.966 1.00 0.00 C HETATM 38 C34 UNL 1 -4.932 -5.931 -3.014 1.00 0.00 C HETATM 39 C35 UNL 1 -4.593 -7.280 -2.472 1.00 0.00 C HETATM 40 C36 UNL 1 -3.308 -7.296 -1.686 1.00 0.00 C HETATM 41 C37 UNL 1 -3.107 -8.735 -1.193 1.00 0.00 C HETATM 42 C38 UNL 1 -1.850 -8.851 -0.391 1.00 0.00 C HETATM 43 C39 UNL 1 -0.608 -8.475 -1.165 1.00 0.00 C HETATM 44 C40 UNL 1 -0.396 -9.332 -2.375 1.00 0.00 C HETATM 45 C41 UNL 1 3.711 2.666 4.540 1.00 0.00 C HETATM 46 O5 UNL 1 3.933 1.512 5.282 1.00 0.00 O HETATM 47 P1 UNL 1 4.036 2.022 6.912 1.00 0.00 P HETATM 48 O6 UNL 1 5.276 2.843 7.146 1.00 0.00 O HETATM 49 O7 UNL 1 4.141 0.660 7.897 1.00 0.00 O HETATM 50 O8 UNL 1 2.681 2.962 7.272 1.00 0.00 O HETATM 51 C42 UNL 1 1.901 2.383 8.273 1.00 0.00 C HETATM 52 C43 UNL 1 0.685 3.240 8.575 1.00 0.00 C HETATM 53 O9 UNL 1 1.040 4.499 9.002 1.00 0.00 O HETATM 54 C44 UNL 1 -0.188 3.382 7.342 1.00 0.00 C HETATM 55 O10 UNL 1 -1.311 4.120 7.710 1.00 0.00 O HETATM 56 P2 UNL 1 -2.364 4.346 6.397 1.00 0.00 P HETATM 57 O11 UNL 1 -3.400 5.373 6.769 1.00 0.00 O HETATM 58 O12 UNL 1 -3.168 2.890 6.067 1.00 0.00 O HETATM 59 O13 UNL 1 -1.537 4.888 5.022 1.00 0.00 O HETATM 60 H1 UNL 1 -4.656 0.971 3.503 1.00 0.00 H HETATM 61 H2 UNL 1 -5.398 -0.658 3.457 1.00 0.00 H HETATM 62 H3 UNL 1 -3.624 -0.419 3.050 1.00 0.00 H HETATM 63 H4 UNL 1 -4.411 -0.493 0.919 1.00 0.00 H HETATM 64 H5 UNL 1 -6.139 0.030 1.358 1.00 0.00 H HETATM 65 H6 UNL 1 -5.104 2.331 1.820 1.00 0.00 H HETATM 66 H7 UNL 1 -4.850 1.807 0.076 1.00 0.00 H HETATM 67 H8 UNL 1 -2.942 1.556 2.433 1.00 0.00 H HETATM 68 H9 UNL 1 -2.567 0.938 0.807 1.00 0.00 H HETATM 69 H10 UNL 1 -3.183 3.547 0.160 1.00 0.00 H HETATM 70 H11 UNL 1 -3.138 3.716 1.896 1.00 0.00 H HETATM 71 H12 UNL 1 -0.797 3.132 2.190 1.00 0.00 H HETATM 72 H13 UNL 1 0.623 3.727 0.372 1.00 0.00 H HETATM 73 H14 UNL 1 -2.046 3.518 -1.243 1.00 0.00 H HETATM 74 H15 UNL 1 -0.353 3.091 -1.776 1.00 0.00 H HETATM 75 H16 UNL 1 -1.100 6.020 -0.818 1.00 0.00 H HETATM 76 H17 UNL 1 0.060 6.772 -2.606 1.00 0.00 H HETATM 77 H18 UNL 1 0.135 5.490 -4.594 1.00 0.00 H HETATM 78 H19 UNL 1 1.625 5.359 -3.685 1.00 0.00 H HETATM 79 H20 UNL 1 -0.456 3.043 -3.980 1.00 0.00 H HETATM 80 H21 UNL 1 1.396 1.639 -4.047 1.00 0.00 H HETATM 81 H22 UNL 1 3.460 2.674 -4.701 1.00 0.00 H HETATM 82 H23 UNL 1 3.132 4.251 -4.045 1.00 0.00 H HETATM 83 H24 UNL 1 3.827 1.592 -2.614 1.00 0.00 H HETATM 84 H25 UNL 1 4.786 2.832 -0.915 1.00 0.00 H HETATM 85 H26 UNL 1 3.742 5.259 -2.582 1.00 0.00 H HETATM 86 H27 UNL 1 5.223 5.252 -1.598 1.00 0.00 H HETATM 87 H28 UNL 1 3.366 6.569 -0.711 1.00 0.00 H HETATM 88 H29 UNL 1 2.408 5.068 -0.417 1.00 0.00 H HETATM 89 H30 UNL 1 5.120 5.930 0.891 1.00 0.00 H HETATM 90 H31 UNL 1 3.507 6.031 1.586 1.00 0.00 H HETATM 91 H32 UNL 1 4.604 1.909 2.753 1.00 0.00 H HETATM 92 H33 UNL 1 2.858 0.441 3.686 1.00 0.00 H HETATM 93 H34 UNL 1 1.598 1.697 3.325 1.00 0.00 H HETATM 94 H35 UNL 1 3.679 -0.223 -1.101 1.00 0.00 H HETATM 95 H36 UNL 1 3.331 -1.764 -0.158 1.00 0.00 H HETATM 96 H37 UNL 1 0.967 -0.993 0.111 1.00 0.00 H HETATM 97 H38 UNL 1 1.373 0.494 -0.755 1.00 0.00 H HETATM 98 H39 UNL 1 1.732 -2.369 -1.828 1.00 0.00 H HETATM 99 H40 UNL 1 2.093 -0.844 -2.759 1.00 0.00 H HETATM 100 H41 UNL 1 -0.684 -1.746 -1.786 1.00 0.00 H HETATM 101 H42 UNL 1 -0.265 -0.249 -2.758 1.00 0.00 H HETATM 102 H43 UNL 1 0.726 -1.725 -4.529 1.00 0.00 H HETATM 103 H44 UNL 1 0.317 -3.154 -3.551 1.00 0.00 H HETATM 104 H45 UNL 1 -1.732 -1.232 -4.790 1.00 0.00 H HETATM 105 H46 UNL 1 -1.197 -2.851 -5.344 1.00 0.00 H HETATM 106 H47 UNL 1 -2.481 -2.170 -2.610 1.00 0.00 H HETATM 107 H48 UNL 1 -1.999 -3.806 -3.246 1.00 0.00 H HETATM 108 H49 UNL 1 -4.191 -2.019 -4.603 1.00 0.00 H HETATM 109 H50 UNL 1 -5.315 -4.035 -4.927 1.00 0.00 H HETATM 110 H51 UNL 1 -3.871 -6.023 -4.888 1.00 0.00 H HETATM 111 H52 UNL 1 -2.944 -5.394 -3.447 1.00 0.00 H HETATM 112 H53 UNL 1 -4.968 -5.207 -2.161 1.00 0.00 H HETATM 113 H54 UNL 1 -5.921 -5.927 -3.508 1.00 0.00 H HETATM 114 H55 UNL 1 -4.511 -8.017 -3.309 1.00 0.00 H HETATM 115 H56 UNL 1 -5.380 -7.672 -1.789 1.00 0.00 H HETATM 116 H57 UNL 1 -3.467 -6.628 -0.811 1.00 0.00 H HETATM 117 H58 UNL 1 -2.429 -6.944 -2.233 1.00 0.00 H HETATM 118 H59 UNL 1 -3.959 -8.926 -0.500 1.00 0.00 H HETATM 119 H60 UNL 1 -3.200 -9.455 -2.013 1.00 0.00 H HETATM 120 H61 UNL 1 -1.787 -9.854 0.050 1.00 0.00 H HETATM 121 H62 UNL 1 -1.933 -8.104 0.441 1.00 0.00 H HETATM 122 H63 UNL 1 0.252 -8.672 -0.469 1.00 0.00 H HETATM 123 H64 UNL 1 -0.565 -7.419 -1.426 1.00 0.00 H HETATM 124 H65 UNL 1 -1.343 -9.615 -2.884 1.00 0.00 H HETATM 125 H66 UNL 1 0.177 -8.749 -3.117 1.00 0.00 H HETATM 126 H67 UNL 1 0.235 -10.230 -2.131 1.00 0.00 H HETATM 127 H68 UNL 1 2.771 3.118 4.893 1.00 0.00 H HETATM 128 H69 UNL 1 4.555 3.350 4.725 1.00 0.00 H HETATM 129 H70 UNL 1 3.633 -0.094 7.486 1.00 0.00 H HETATM 130 H71 UNL 1 2.442 2.217 9.212 1.00 0.00 H HETATM 131 H72 UNL 1 1.528 1.405 7.889 1.00 0.00 H HETATM 132 H73 UNL 1 0.090 2.676 9.335 1.00 0.00 H HETATM 133 H74 UNL 1 0.588 5.194 8.480 1.00 0.00 H HETATM 134 H75 UNL 1 0.391 3.903 6.539 1.00 0.00 H HETATM 135 H76 UNL 1 -0.479 2.359 6.988 1.00 0.00 H HETATM 136 H77 UNL 1 -3.583 3.003 5.168 1.00 0.00 H HETATM 137 H78 UNL 1 -2.229 5.344 4.462 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 65 66 CONECT 4 5 67 68 CONECT 5 6 69 70 CONECT 6 7 7 71 CONECT 7 8 72 CONECT 8 9 73 74 CONECT 9 10 10 75 CONECT 10 11 76 CONECT 11 12 77 78 CONECT 12 13 13 79 CONECT 13 14 80 CONECT 14 15 81 82 CONECT 15 16 16 83 CONECT 16 17 84 CONECT 17 18 85 86 CONECT 18 19 87 88 CONECT 19 20 89 90 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 45 91 CONECT 24 25 92 93 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 94 95 CONECT 29 30 96 97 CONECT 30 31 98 99 CONECT 31 32 100 101 CONECT 32 33 102 103 CONECT 33 34 104 105 CONECT 34 35 106 107 CONECT 35 36 36 108 CONECT 36 37 109 CONECT 37 38 110 111 CONECT 38 39 112 113 CONECT 39 40 114 115 CONECT 40 41 116 117 CONECT 41 42 118 119 CONECT 42 43 120 121 CONECT 43 44 122 123 CONECT 44 124 125 126 CONECT 45 46 127 128 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 129 CONECT 50 51 CONECT 51 52 130 131 CONECT 52 53 54 132 CONECT 53 133 CONECT 54 55 134 135 CONECT 55 56 CONECT 56 57 57 58 59 CONECT 58 136 CONECT 59 137 END SMILES for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)))InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41-42,45H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1 3D Structure for HMDB0013542 (PGP(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))) | 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| Synonyms |
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| Chemical Formula | C44H78O13P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 877.0298 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 876.491765606 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41-42,45H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GETRJJUEVXDTQN-XNUJTNQASA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phosphatidylglycerophosphates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations |
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| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB029542 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032719 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481860 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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